GENERAL INFO

Title: 000001060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -341.982714256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 1.4624 0.0318 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1426 -42.3409 -33.0222 7.2494 0.0394 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -341.982697760 Eh
Zero-point correction 0.068100 Eh
Thermal correction to Energy 0.074741 Eh
Thermal correction to Enthalpy 0.075685 Eh
Thermal correction to Gibbs Free Energy 0.035924 Eh
Sum of electronic and zero-point Energies -341.914598 Eh
Sum of electronic and thermal Energies -341.907957 Eh
Sum of electronic and thermal Enthalpies -341.907013 Eh
Sum of electronic and thermal Free Energies -341.946774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4696 1.5340 0.0278 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5432 -43.9270 -33.0221 5.2236 0.0153 0.0204

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